Re: [AMBER-Developers] Adding fortran module into nab with some catches.

From: Mengjuei Hsieh <>
Date: Wed, 10 Feb 2010 17:02:07 -0800

On Wed, Feb 10, 2010 at 08:55:48AM -0500, case wrote:
> On Tue, Feb 09, 2010, Mengjuei Hsieh wrote:
> > Yet another issues for pbsa integration is that I am still doing
> > single point calculation for every step of the nab minimization.
> > I.e. redundant initialization and deallocation will definitely
> > slow down the performance.
> OK...something to have on the to-do list. But you might want to check about
> how big the performance hit is.


I went to check the profile of the whole calculation, the initialization
cost is not even significant enough to show up in the list.
So I'll just forget this, unless other people show me otherwise.

Mengjuei Hsieh, Luo Research Group, Molecular Biology & Biochemistry,
University of California Irvine.
AMBER-Developers mailing list
Received on Wed Feb 10 2010 - 17:30:02 PST
Custom Search